Details of the Drug

General Information of Drug (ID: DMOZFU5)

Drug Name

6-(4-chlorophenylamino)-N,N-diethylnicotinamide

Synonyms

CHEMBL596589; 6-(4-chlorophenylamino)-N,N-diethylnicotinamide; BDBM50305021

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

303.78

Logarithm of the Partition Coefficient (xlogp)

3.5

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C16H18ClN3O
IUPAC Name: 6-(4-chloroanilino)-N,N-diethylpyridine-3-carboxamide
Canonical SMILES: CCN(CC)C(=O)C1=CN=C(C=C1)NC2=CC=C(C=C2)Cl
InChI: InChI=1S/C16H18ClN3O/c1-3-20(4-2)16(21)12-5-10-15(18-11-12)19-14-8-6-13(17)7-9-14/h5-11H,3-4H2,1-2H3,(H,18,19)
InChIKey: UEKPAIMMZMCKSL-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Metabotropic glutamate receptor 5 (mGluR5)	TTHS256	GRM5_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Metabotropic glutamate receptor 5 (mGluR5)	DTT	GRM5	9.81E-07	-0.26	-0.54

Molecular Expression Atlas (MEA)

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References

1	Piperidyl amides as novel, potent and orally active mGlu5 receptor antagonists with anxiolytic-like activity. Bioorg Med Chem Lett. 2010 Jan 1;20(1):184-8.